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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | no |
hartrees | |
---|---|
Energy at 0K | -112.966259 |
Energy at 298.15K | |
HF Energy | -112.442434 |
Counterpoise corrected energy | |
CP Energy at 298.15K | |
Counterpoise optimized geometry corrected energy | |
CP opt. Energy at 298.15K | |
Nuclear repulsion energy | 40.215568 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Ag | 3580 | 3472 | ||||
2 | Ag | 3453 | 3349 | ||||
3 | Ag | 1680 | 1629 | ||||
4 | Ag | 1100 | 1067 | ||||
5 | Ag | 428 | 415 | ||||
6 | Ag | 139 | 135 | ||||
7 | Au | 3590 | 3482 | ||||
8 | Au | 1688 | 1637 | ||||
9 | Au | 209 | 203 | ||||
10 | Au | 38 | 37 | ||||
11 | Bg | 3591 | 3482 | ||||
12 | Bg | 1678 | 1628 | ||||
13 | Bg | 73 | 70 | ||||
14 | Bu | 3580 | 3472 | ||||
15 | Bu | 3456 | 3352 | ||||
16 | Bu | 1660 | 1610 | ||||
17 | Bu | 1074 | 1041 | ||||
18 | Bu | 39i | 38i |
A | B | C |
---|---|---|
4.59049 | 0.18441 | 0.18116 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 0.687 | 0.833 | 0.000 |
N2 | 0.000 | 1.582 | 0.000 |
N3 | 0.000 | -1.582 | 0.000 |
H4 | 0.196 | 2.159 | 0.812 |
H5 | 0.196 | 2.159 | -0.812 |
H6 | -0.687 | -0.833 | 0.000 |
H7 | -0.196 | -2.159 | -0.812 |
H8 | -0.196 | -2.159 | 0.812 |
H1 | N2 | N3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
H1 | 1.0165 | 2.5111 | 1.6306 | 1.6306 | 2.1595 | 3.2234 | 3.2234 | N2 | 1.0165 | 3.1646 | 1.0150 | 1.0150 | 2.5111 | 3.8334 | 3.8334 | N3 | 2.5111 | 3.1646 | 3.8334 | 3.8334 | 1.0165 | 1.0150 | 1.0150 | H4 | 1.6306 | 1.0150 | 3.8334 | 1.6240 | 3.2234 | 4.6298 | 4.3356 | H5 | 1.6306 | 1.0150 | 3.8334 | 1.6240 | 3.2234 | 4.3356 | 4.6298 | H6 | 2.1595 | 2.5111 | 1.0165 | 3.2234 | 3.2234 | 1.6306 | 1.6306 | H7 | 3.2234 | 3.8334 | 1.0150 | 4.6298 | 4.3356 | 1.6306 | 1.6240 | H8 | 3.2234 | 3.8334 | 1.0150 | 4.3356 | 4.6298 | 1.6306 | 1.6240 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | N2 | H4 | 106.766 | H1 | N2 | H5 | 106.766 | |
H1 | H3 | N6 | 58.392 | H1 | H3 | H7 | 126.815 | |
H1 | H3 | H8 | 126.815 | N2 | H1 | H3 | 121.608 | |
H4 | N2 | H5 | 106.263 | N6 | H3 | H7 | 106.766 | |
N6 | H3 | H8 | 106.766 | H7 | H3 | H8 | 106.263 |